Optimal donor groups for novel organic dye “3-(5-(4-(diphenylamino)styryl)thiophen-2-yl)-2-cyanoacrylic acid” in the context of N‑type dye-sensitized solar cells: A theoretical investigation

Theoretical modeling using DFT and TDDFT methods explored optimal donor groups for the organic dye “3-(5-(4-(Diphenylamino)styryl)thiophen-2-yl)-2-cyanoacrylic Acid”. Seven different moieties and their derivatives mostly used as donors as obtained from the literature (methylamine, benzene, fluorene, carbazole, phenylaniline, indolizine and pyrrolizine) were investigated, and our calculations highlighted indolizine and pyrrolizine derivatives as the most effective donors among those studied. The strong push pull effect of such derivatives of indolizine and pyrrolizine groups played a role in enhancing the efficiency of the dye sensitizers.